Purchase of a Quantum Chemical Visualization System

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This award from the Chemistry Research Instrumentation Program will assist the Department of Chemistry at the University of Florida in the purchase of a quantum chemical visualization system. Specific areas of research include: 1) Time-dependent methods for scattering, reactions, and the dynamical evolution of molecular properties, 2) Semi-empirical treatment of extremely large molecules such as neurotoxins, including solvent effects via self-consistent reaction fields, 3) Novel applications and enhancements of density functional theory for prediction of properties of ultra-thin (quasi-molecular) films, 4) Predictive calculation of polymer structures for synthesis to realize large conductivities and possible superconductivity, 5) Development of methods, algorithms and software to visualize, rapidly and effectively, the data obtained in the above projects. %%% The computer hardware and software in the quntum mechanical visualization systems allows one to simulate interactions that take place in molecules in a real laboratory environment and to present these interactions in a visual manner.